3-[(2-iodophenyl)methyl]hex-4-ynoic acid

C13H13IO2 — CID 15785033

IUPAC3-[(2-iodophenyl)methyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)Cc1ccccc1I
InChIInChI=1S/C13H13IO2/c1-2-5-10(9-13(15)16)8-11-6-3-4-7-12(11)14/h3-4,6-7,10H,8-9H2,1H3,(H,15,16)
InChIKeyDOXOHYGQBXUNSB-UHFFFAOYSA-N
MW328.15 g/mol
LogP2.95
Rot. Bonds4

About 3-[(2-iodophenyl)methyl]hex-4-ynoic acid

3-[(2-iodophenyl)methyl]hex-4-ynoic acid (PubChem CID 15785033) has the molecular formula C13H13IO2 and a molecular weight of 328.15 g/mol. Its IUPAC name is 3-[(2-iodophenyl)methyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[(2-iodophenyl)methyl]hex-4-ynoic acid
PubChem CID15785033
Molecular FormulaC13H13IO2
Molecular Weight328.15 g/mol
Exact Mass328.00
IUPAC Name3-[(2-iodophenyl)methyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)Cc1ccccc1I
InChIInChI=1S/C13H13IO2/c1-2-5-10(9-13(15)16)8-11-6-3-4-7-12(11)14/h3-4,6-7,10H,8-9H2,1H3,(H,15,16)
InChIKeyDOXOHYGQBXUNSB-UHFFFAOYSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[(2-iodophenyl)methyl]hex-4-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-iodophenyl)-2-methoxypropanoic acid
CID 70425557
2-[(2-iodophenyl)methyl]propanedioic acid
CID 101269560
2-acetamido-3-(2-iodophenyl)propanoic acid
CID 90399104
methyl (2S)-2-amino-3-(2-iodophenyl)propanoate
CID 20706036
methyl 3-(2-iodophenyl)-2-phenylpropanoate
CID 10737594
(2R)-2-[[2-(2-iodophenyl)acetyl]amino]propanoic acid
CID 120526942
2-chloro-3-(2-iodophenyl)propanamide
CID 104513226
2-[(2-iodophenyl)methyl-methylamino]acetic acid
CID 66568489
2-iodobenzoic acid;3-methoxybutanoic acid
CID 159294004
(3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid
CID 130747299
(3R)-3-hydroxy-4-(2-methylphenyl)butanoic acid
CID 67621465
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098

Frequently Asked Questions

What is the IUPAC name of 3-[(2-iodophenyl)methyl]hex-4-ynoic acid?
The IUPAC name of 3-[(2-iodophenyl)methyl]hex-4-ynoic acid (CID 15785033) is 3-[(2-iodophenyl)methyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[(2-iodophenyl)methyl]hex-4-ynoic acid?
The canonical SMILES for 3-[(2-iodophenyl)methyl]hex-4-ynoic acid is CC#CC(CC(=O)O)Cc1ccccc1I.
What is the InChIKey of 3-[(2-iodophenyl)methyl]hex-4-ynoic acid?
The InChIKey is DOXOHYGQBXUNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IO2/c1-2-5-10(9-13(15)16)8-11-6-3-4-7-12(11)14/h3-4,6-7,10H,8-9H2,1H3,(H,15,16).
What are the key properties of 3-[(2-iodophenyl)methyl]hex-4-ynoic acid?
3-[(2-iodophenyl)methyl]hex-4-ynoic acid has a molecular weight of 328.15 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-iodophenyl)methyl]hex-4-ynoic acid is sourced from PubChem (CID 15785033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).